N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C15H20N2O3S — CID 7526368

IUPACN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H20N2O3S/c1-2-3-7-16-21(19,20)13-9-11-4-5-14(18)17-8-6-12(10-13)15(11)17/h9-10,16H,2-8H2,1H3
InChIKeyWSCQODVXQWADMD-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.60
Rot. Bonds5

About N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526368) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526368
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H20N2O3S/c1-2-3-7-16-21(19,20)13-9-11-4-5-14(18)17-8-6-12(10-13)15(11)17/h9-10,16H,2-8H2,1H3
InChIKeyWSCQODVXQWADMD-UHFFFAOYSA-N
XLogP1.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526368) is N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is WSCQODVXQWADMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-3-7-16-21(19,20)13-9-11-4-5-14(18)17-8-6-12(10-13)15(11)17/h9-10,16H,2-8H2,1H3.
What are the key properties of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 308.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).